<p dir="ltr">Maybe 10% of the problems on the list show as a symptom very wrong RMT - for instance those for Fe & O in this case. Perhaps setrmt needs to give a warning if the RMT of anything except H is < 0.5.</p>
<p dir="ltr">___________________________<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>
<a href="http://MURI4D.numis.northwestern.edu">MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</p>
<div class="gmail_quote">On Dec 9, 2014 9:16 PM, "Gavin Abo" <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div>For space group 227_Fd-3m, you need to enter the structure parameters in the Origin 2 setting, but it looks like you might have entered them in the Origin 1 setting [
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08164.html" target="_blank">
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08164.html</a> ].<br>
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On 12/9/2014 7:14 PM, bayarr temuujin wrote:<br>
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<div><font size="3">Dear wien2k users,</font></div>
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<div dir="ltr"><font size="3">I have a problem, when i run dstart:
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<pre><font size="3">At line 132 of file init.F (unit = 81, file = 'CuFe2O4.rsp')
Fortran runtime error: End of file
0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
error: command /home/temuujin/Desktop/Wien2K/dstart dstart.def failed
my structer:
CuFe2O4
F LATTICE,NONEQUIV.ATOMS: 3227_Fd-3m
MODE OF CALC=RELA unit=ang
15.235923 15.235923 15.235923 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 4 ISPLIT= 4
-1: X=0.00000000 Y=0.25000000 Z=0.25000000
-1: X=0.25000000 Y=0.25000000 Z=0.00000000
-1: X=0.25000000 Y=0.00000000 Z=0.25000000
Cu NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 29.0
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
ATOM 2: X=0.62500000 Y=0.62500000 Z=0.62500000
MULT= 2 ISPLIT= 2
2: X=0.37500000 Y=0.37500000 Z=0.37500000
Fe NPT= 781 R0=0.00005000 RMT= 0.1600 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.38672200 Y=0.38672200 Z=0.38672200
MULT= 8 ISPLIT= 4
-3: X=0.61327800 Y=0.61327800 Z=0.61327800
-3: X=0.61327800 Y=0.63672200 Z=0.63672200
-3: X=0.38672200 Y=0.86327800 Z=0.86327800
-3: X=0.86327800 Y=0.86327800 Z=0.38672200
-3: X=0.63672200 Y=0.63672200 Z=0.61327800
-3: X=0.63672200 Y=0.61327800 Z=0.63672200
-3: X=0.86327800 Y=0.38672200 Z=0.86327800
O NPT= 781 R0=0.00010000 RMT= 0.1400 Z: 8.0
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
48 NUMBER OF SYMMETRY OPERATIONS
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<div dir="ltr"><font size="3"><span>Please help me out,</span></font></div>
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<div dir="ltr"><font size="3">Best regards,
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<font size="3"><span style="font-size:medium">Temuujin Bayaraa<br>
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